Re: [AMBER] Using RESP charges in antechamber

From: Karl Kirschner <>
Date: Wed, 10 Nov 2021 08:52:22 +0100

Hello Sam,

  Yes you can. I have used Psi4 to compute resp charges and some Python3
knowledge. You can find the details in the following publication:

A. Alenaizan, L. A. Burns, C. D. Sherrill, Python implementation of the
restrained electrostatic potential charge model. *Int. J. Quantum Chem.*.

The corresponding code can be found here:

Best regards,

On Tue, Nov 9, 2021 at 5:43 PM Sam Walsworth (Researcher) <> wrote:

> Hello all
> I'm trying to convert an organosilver complex pdb to mol2 in antechamber
> (prior to using leap). I'm trying to use the resp charge method (-c resp)
> and I have my own resp charges derived for my optimised geometries using
> NWChem. Antechamber however insists:
> Invalid input selections: The RESP charge method requires
> a Gaussian output file, i.e. -fi gout -gv 0
> or a Gaussian ESP file, i.e. -fi gesp -gv 1
> or a GAMESS dat file, i.e. -fi gamess.
> Is it possible to use RESP charges in antechamber that were derived using
> different QM packages? Is it simply a case of converting my resp files into
> a file format that antechamber is comfortable with?
> Also worth noting that I have tried to use -cf to tell antechamber the
> name of my resp charge file but this doesn't work either.
> Thank you in advance
> Sam
> University of Huddersfield inspiring global professionals.
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Received on Wed Nov 10 2021 - 00:00:02 PST
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